5-(5-methylfuran-2-yl)-N-(2-{2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)-1,2,4-triazin-3-amine

• ChemBase ID: 678646
• Molecular Formular: C15H15N7OS
• Molecular Mass: 341.3909
• Monoisotopic Mass: 341.10587914
• SMILES: c12n(nc(s1)C)cc(n2)CCNc1nc(c2oc(cc2)C)cnn1
• Canonical SMILES: Cc1ccc(o1)c1cnnc(n1)NCCc1nc2n(c1)nc(s2)C
• InChI: InChI=1S/C15H15N7OS/c1-9-3-4-13(23-9)12-7-17-20-14(19-12)16-6-5-11-8-22-15(18-11)24-10(2)21-22/h3-4,7-8H,5-6H2,1-2H3,(H,16,19,20)
• InChIKey: RTBIYUGSTJKXRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(5-methylfuran-2-yl)-N-(2-{2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)-1,2,4-triazin-3-amine
• IUPAC Traditional name: 5-(5-methylfuran-2-yl)-N-(2-{2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)-1,2,4-triazin-3-amine
• Synonyms: 5-(5-methyl-2-furyl)-N-[2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)ethyl]-1,2,4-triazin-3-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.569948
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.4849544
• LogD (pH = 7.4): 1.4898244
• Log P: 1.4898871
• Molar Refractivity: 113.8118 cm^3
• Polarizability: 34.16346 Å^3
• Polar Surface Area: 94.03 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 3.0
• LOG S: -5.12
• Polar Surface Area: 94.03 Å^2
• Rotatable Bonds: 5